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| CAS No.: | 525593-33-3 |
|---|---|
| Name: | 3-bromo-5-nitro-1H-indole |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C8H5BrN2O2 |
| Molecular Weight: | 241.044 |
| Synonyms: | 3-bromo-5-nitro-1H-indole;3-Bromo-5-nitroindole |
| Density: | 1.856 g/cm3 |
| Melting Point: | 191-194 °C |
| Boiling Point: | 417.64 °C at 760 mmHg |
| Flash Point: | 206.382 °C |
| PSA: | 61.61000 |
| LogP: | 3.36180 |
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- Total:27 Page 1 of 1 1
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Specification
The 3-Bromo-5-nitroindole, with the CAS registry number 525593-33-3, has the systematic name of 3-bromo-5-nitro-1H-indole. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C8H5BrN2O2.
The characteristics of 3-Bromo-5-nitroindole are as followings: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.274; (4)ACD/LogD (pH 7.4): 3.274; (5)ACD/BCF (pH 5.5): 181.24; (6)ACD/BCF (pH 7.4): 181.24; (7)ACD/KOC (pH 5.5): 1439.018; (8)ACD/KOC (pH 7.4): 1439.017; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.61 Å2; (13)Index of Refraction: 1.747; (14)Molar Refractivity: 52.764 cm3; (15)Molar Volume: 129.898 cm3; (16)Polarizability: 20.917×10-24cm3; (17)Surface Tension: 70.718 dyne/cm; (18)Density: 1.856 g/cm3; (19)Flash Point: 206.382 °C; (20)Enthalpy of Vaporization: 64.503 kJ/mol; (21)Boiling Point: 417.64 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc2c(cc1[N+](=O)[O-])c(c[nH]2)Br
(2)InChI: InChI=1/C8H5BrN2O2/c9-7-4-10-8-2-1-5(11(12)13)3-6(7)8/h1-4,10H
(3)InChIKey: LBTWTOYAMQQAKO-UHFFFAOYAX